# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 11:51:16 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: 1-[(6-chloronaphthalen-2-yl)sulfonyl]-4-[(1-pyridin-4-ylpiperidin-4-yl)carbonyl]piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5ccncc5
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 ZEN  ZEN  1-[(6-chloronaphthalen-2-yl)sulfonyl]-4-[(1-pyridin-4-ylpiperidin-4-yl)carbonyl]piperazine  ligand  61  34  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZEN
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 ZEN  N1    N   N     0  -0.433  -3.1833   0.4582   9.0840
 ZEN  C2    C   CR16  0  -0.077  -2.0512   1.1036   8.8141
 ZEN  C3    C   CR16  0  -0.417  -1.2847   0.9159   7.6823
 ZEN  C5    C   CR16  0  -0.426  -2.8863  -0.6949   6.9952
 ZEN  C6    C   CR16  0  -0.077  -3.5690  -0.4203   8.1649
 ZEN  C4    C   CR6   0   0.479  -1.6787  -0.0281   6.7128
 ZEN  N7    N   NT    0  -0.512  -0.9323  -0.2893   5.5935
 ZEN  C8    C   CH2   0  -0.309  -1.4548  -1.2030   4.5887
 ZEN  C9    C   CH2   0  -0.412  -0.3590  -1.7832   3.7080
 ZEN  C11   C   CH2   0  -0.444   1.0488   0.1796   4.1853
 ZEN  C12   C   CH2   0  -0.295  -0.0479   0.7436   5.0717
 ZEN  C10   C   CH1   0  -0.440   0.4636  -0.6793   3.0625
 ZEN  C13   C   C     0   0.604   1.5721  -1.2341   2.1835
 ZEN  O23   O   O     0  -0.492   1.9369  -2.3961   2.2968
 ZEN  N14   N   NT    0  -0.472   2.1668  -0.3874   1.3082
 ZEN  C15   C   CH2   0  -0.308   3.2940  -0.8192   0.5043
 ZEN  C16   C   CH2   0  -0.313   3.0185  -0.5993  -0.9720
 ZEN  C18   C   CH2   0  -0.301   1.5340   1.2367  -0.4039
 ZEN  C19   C   CH2   0  -0.318   1.8160   0.9976   1.0707
 ZEN  N17   N   N     0  -0.572   2.6915   0.8108  -1.1885
 ZEN  S20   S   S     0   1.380   2.7917   1.3801  -2.7401
 ZEN  O21   O   OS    0  -0.646   4.0522   0.9060  -3.2841
 ZEN  O22   O   OS    0  -0.645   2.5225   2.8064  -2.6829
 ZEN  C24   C   CR6   0  -0.205   1.4777   0.5997  -3.6338
 ZEN  C25   C   CR16  0  -0.291   0.2589   1.2184  -3.7088
 ZEN  C33   C   CR16  0  -0.236   1.6972  -0.6719  -4.2069
 ZEN  C34   C   CR16  0  -0.304   0.6696  -1.3059  -4.8444
 ZEN  C26   C   CR66  0   0.139  -0.8113   0.5757  -4.3662
 ZEN  C27   C   CR66  0   0.127  -0.6067  -0.7037  -4.9409
 ZEN  C28   C   CR16  0  -0.266  -1.6771  -1.3471  -5.6006
 ZEN  C30   C   CR16  0  -0.209  -3.1117   0.5458  -5.1075
 ZEN  C31   C   CR16  0  -0.309  -2.0850   1.1805  -4.4689
 ZEN  C29   C   CR6   0  -0.037  -2.8919  -0.7267  -5.6728
 ZEN  CL32  CL  CL    0  -0.111  -4.2092  -1.5073  -6.4764
 ZEN  H2    H   HCR6  0   0.256  -1.7205   1.8282   9.5513
 ZEN  H3    H   HCR6  0   0.271  -0.3851   1.5042   7.5845
 ZEN  H5    H   HCR6  0   0.271  -3.3214  -1.4153   6.3197
 ZEN  H6    H   HCR6  0   0.255  -4.4979  -0.9470   8.3599
 ZEN  H82   H   HCH2  0   0.227  -2.2106  -0.7021   3.9666
 ZEN  H81   H   HCH2  0   0.261  -1.9483  -2.0364   5.0837
 ZEN  H92   H   HCH2  0   0.251  -0.8361  -2.4128   2.9550
 ZEN  H91   H   HCH2  0   0.235   0.2854  -2.4272   4.3093
 ZEN  H112  H   HCH2  0   0.247   1.7315  -0.4282   4.7856
 ZEN  H111  H   HCH2  0   0.263   1.6284   1.0205   3.7996
 ZEN  H122  H   HCH2  0   0.230  -0.6300   1.4857   4.5075
 ZEN  H121  H   HCH2  0   0.266   0.4317   1.2722   5.8899
 ZEN  H10   H   HCH1  0   0.267  -0.2165  -0.0639   2.4629
 ZEN  H152  H   HCH2  0   0.281   3.4906  -1.8730   0.6780
 ZEN  H151  H   HCH2  0   0.256   4.1848  -0.2552   0.7980
 ZEN  H162  H   HCH2  0   0.247   2.1949  -1.2481  -1.2952
 ZEN  H161  H   HCH2  0   0.284   3.9095  -0.8671  -1.5361
 ZEN  H182  H   HCH2  0   0.286   1.3537   2.2995  -0.5498
 ZEN  H181  H   HCH2  0   0.246   0.6313   0.6873  -0.7012
 ZEN  H192  H   HCH2  0   0.283   0.9336   1.2914   1.6309
 ZEN  H191  H   HCH2  0   0.261   2.6398   1.6429   1.3906
 ZEN  H25   H   HCR6  0   0.290   0.0949   2.1994  -3.2813
 ZEN  H33   H   HCR6  0   0.289   2.6707  -1.1400  -4.1565
 ZEN  H34   H   HCR6  0   0.275   0.8316  -2.2797  -5.2884
 ZEN  H28   H   HCR6  0   0.286  -1.5220  -2.3236  -6.0407
 ZEN  H30   H   HCR6  0   0.288  -4.0850   1.0105  -5.1815
 ZEN  H31   H   HCR6  0   0.276  -2.2456   2.1587  -4.0340

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 ZEN  N1   C2    aromatic  1.331  0.020  1.331
 ZEN  N1   C6    aromatic  1.329  0.020  1.329
 ZEN  C2   C3    aromatic  1.380  0.020  1.380
 ZEN  C2   H2    single    0.930  0.020  1.080
 ZEN  C3   C4    aromatic  1.409  0.020  1.409
 ZEN  C3   H3    single    0.930  0.020  1.080
 ZEN  C5   C6    aromatic  1.382  0.020  1.382
 ZEN  C5   C4    aromatic  1.408  0.020  1.408
 ZEN  C5   H5    single    0.930  0.020  1.080
 ZEN  C6   H6    single    0.930  0.020  1.080
 ZEN  C4   N7    single    1.370  0.020  1.370
 ZEN  N7   C8    single    1.455  0.020  1.455
 ZEN  N7   C12   single    1.456  0.020  1.456
 ZEN  C8   C9    single    1.521  0.020  1.521
 ZEN  C8   H82   single    0.970  0.020  1.090
 ZEN  C8   H81   single    0.970  0.020  1.090
 ZEN  C9   C10   single    1.521  0.020  1.521
 ZEN  C9   H92   single    0.970  0.020  1.090
 ZEN  C9   H91   single    0.970  0.020  1.090
 ZEN  C11  C12   single    1.519  0.020  1.519
 ZEN  C11  C10   single    1.530  0.020  1.530
 ZEN  C11  H112  single    0.970  0.020  1.090
 ZEN  C11  H111  single    0.970  0.020  1.090
 ZEN  C12  H122  single    0.970  0.020  1.090
 ZEN  C12  H121  single    0.970  0.020  1.090
 ZEN  C10  C13   single    1.520  0.020  1.520
 ZEN  C10  H10   single    0.970  0.020  1.090
 ZEN  C13  O23   double    1.223  0.020  1.223
 ZEN  C13  N14   single    1.355  0.020  1.355
 ZEN  N14  C15   single    1.450  0.020  1.450
 ZEN  N14  C19   single    1.448  0.020  1.448
 ZEN  C15  C16   single    1.518  0.020  1.518
 ZEN  C15  H152  single    0.970  0.020  1.090
 ZEN  C15  H151  single    0.970  0.020  1.090
 ZEN  C16  N17   single    1.464  0.020  1.464
 ZEN  C16  H162  single    0.970  0.020  1.090
 ZEN  C16  H161  single    0.970  0.020  1.090
 ZEN  C18  C19   single    1.520  0.020  1.520
 ZEN  C18  N17   single    1.462  0.020  1.462
 ZEN  C18  H182  single    0.970  0.020  1.090
 ZEN  C18  H181  single    0.970  0.020  1.090
 ZEN  C19  H192  single    0.970  0.020  1.090
 ZEN  C19  H191  single    0.970  0.020  1.090
 ZEN  N17  S20   single    1.656  0.020  1.656
 ZEN  S20  O21   double    1.452  0.020  1.452
 ZEN  S20  O22   double    1.453  0.020  1.453
 ZEN  S20  C24   single    1.770  0.020  1.770
 ZEN  C24  C25   aromatic  1.369  0.020  1.369
 ZEN  C24  C33   aromatic  1.412  0.020  1.412
 ZEN  C25  C26   aromatic  1.411  0.020  1.411
 ZEN  C25  H25   single    0.930  0.020  1.080
 ZEN  C33  C34   aromatic  1.365  0.020  1.365
 ZEN  C33  H33   single    0.930  0.020  1.080
 ZEN  C34  C27   aromatic  1.415  0.020  1.415
 ZEN  C34  H34   single    0.930  0.020  1.080
 ZEN  C26  C27   aromatic  1.417  0.020  1.417
 ZEN  C26  C31   aromatic  1.414  0.020  1.414
 ZEN  C27  C28   aromatic  1.412  0.020  1.412
 ZEN  C28  C29   aromatic  1.366  0.020  1.366
 ZEN  C28  H28   single    0.930  0.020  1.080
 ZEN  C30  C31   aromatic  1.365  0.020  1.365
 ZEN  C30  C29   aromatic  1.410  0.020  1.410
 ZEN  C30  H30   single    0.930  0.020  1.080
 ZEN  C31  H31   single    0.930  0.020  1.080
 ZEN  C29  CL32  single    1.729  0.020  1.729

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 ZEN  C6    N1   C2    115.30  3.000
 ZEN  H2    C2   C3    118.60  3.000
 ZEN  H2    C2   N1    116.44  3.000
 ZEN  C3    C2   N1    124.96  3.000
 ZEN  H3    C3   C4    122.39  3.000
 ZEN  H3    C3   C2    117.59  3.000
 ZEN  C4    C3   C2    120.01  3.000
 ZEN  H5    C5   C4    122.44  3.000
 ZEN  H5    C5   C6    117.59  3.000
 ZEN  C4    C5   C6    119.96  3.000
 ZEN  H6    C6   C5    118.58  3.000
 ZEN  H6    C6   N1    116.43  3.000
 ZEN  C5    C6   N1    124.99  3.000
 ZEN  N7    C4   C5    122.72  3.000
 ZEN  N7    C4   C3    122.50  3.000
 ZEN  C5    C4   C3    114.77  3.000
 ZEN  C12   N7   C8    114.58  3.000
 ZEN  C12   N7   C4    119.22  3.000
 ZEN  C8    N7   C4    119.21  3.000
 ZEN  H81   C8   H82   107.14  3.000
 ZEN  H81   C8   C9    107.34  3.000
 ZEN  H82   C8   C9    109.96  3.000
 ZEN  H81   C8   N7    109.26  3.000
 ZEN  H82   C8   N7    110.57  3.000
 ZEN  C9    C8   N7    112.37  3.000
 ZEN  H91   C9   H92   107.32  3.000
 ZEN  H91   C9   C10   110.05  3.000
 ZEN  H92   C9   C10   111.25  3.000
 ZEN  H91   C9   C8    109.36  3.000
 ZEN  H92   C9   C8    107.74  3.000
 ZEN  C10   C9   C8    111.02  3.000
 ZEN  H111  C11  H112  106.90  3.000
 ZEN  H111  C11  C10   112.10  3.000
 ZEN  H112  C11  C10   109.24  3.000
 ZEN  H111  C11  C12   107.67  3.000
 ZEN  H112  C11  C12   109.68  3.000
 ZEN  C10   C11  C12   111.14  3.000
 ZEN  H121  C12  H122  106.98  3.000
 ZEN  H121  C12  C11   107.56  3.000
 ZEN  H122  C12  C11   109.49  3.000
 ZEN  H121  C12  N7    110.09  3.000
 ZEN  H122  C12  N7    109.94  3.000
 ZEN  C11   C12  N7    112.60  3.000
 ZEN  H10   C10  C13   109.95  3.000
 ZEN  H10   C10  C11   108.88  3.000
 ZEN  C13   C10  C11   110.52  3.000
 ZEN  H10   C10  C9    107.71  3.000
 ZEN  C13   C10  C9    112.03  3.000
 ZEN  C11   C10  C9    107.63  3.000
 ZEN  N14   C13  O23   121.50  3.000
 ZEN  N14   C13  C10   117.75  3.000
 ZEN  O23   C13  C10   120.72  3.000
 ZEN  C19   N14  C15   112.47  3.000
 ZEN  C19   N14  C13   126.66  3.000
 ZEN  C15   N14  C13   120.86  3.000
 ZEN  H151  C15  H152  108.05  3.000
 ZEN  H151  C15  C16   109.51  3.000
 ZEN  H152  C15  C16   109.21  3.000
 ZEN  H151  C15  N14   109.29  3.000
 ZEN  H152  C15  N14   109.94  3.000
 ZEN  C16   C15  N14   110.79  3.000
 ZEN  H161  C16  H162  108.45  3.000
 ZEN  H161  C16  N17   110.09  3.000
 ZEN  H162  C16  N17   111.00  3.000
 ZEN  H161  C16  C15   108.66  3.000
 ZEN  H162  C16  C15   109.70  3.000
 ZEN  N17   C16  C15   108.91  3.000
 ZEN  H181  C18  H182  108.44  3.000
 ZEN  H181  C18  N17   111.10  3.000
 ZEN  H182  C18  N17   110.12  3.000
 ZEN  H181  C18  C19   109.66  3.000
 ZEN  H182  C18  C19   108.33  3.000
 ZEN  N17   C18  C19   109.14  3.000
 ZEN  H191  C19  H192  107.54  3.000
 ZEN  H191  C19  C18   109.30  3.000
 ZEN  H192  C19  C18   107.89  3.000
 ZEN  H191  C19  N14   109.49  3.000
 ZEN  H192  C19  N14   111.78  3.000
 ZEN  C18   C19  N14   110.75  3.000
 ZEN  S20   N17  C18   116.79  3.000
 ZEN  S20   N17  C16   117.15  3.000
 ZEN  C18   N17  C16   112.23  3.000
 ZEN  C24   S20  O22   108.37  3.000
 ZEN  C24   S20  O21   108.13  3.000
 ZEN  O22   S20  O21   119.75  3.000
 ZEN  C24   S20  N17   106.05  3.000
 ZEN  O22   S20  N17   106.83  3.000
 ZEN  O21   S20  N17   106.93  3.000
 ZEN  C33   C24  C25   121.55  3.000
 ZEN  C33   C24  S20   119.11  3.000
 ZEN  C25   C24  S20   119.29  3.000
 ZEN  H25   C25  C26   118.81  3.000
 ZEN  H25   C25  C24   121.52  3.000
 ZEN  C26   C25  C24   119.67  3.000
 ZEN  H33   C33  C34   119.89  3.000
 ZEN  H33   C33  C24   120.72  3.000
 ZEN  C34   C33  C24   119.39  3.000
 ZEN  H34   C34  C27   119.34  3.000
 ZEN  H34   C34  C33   119.78  3.000
 ZEN  C27   C34  C33   120.88  3.000
 ZEN  C31   C26  C27   119.12  3.000
 ZEN  C31   C26  C25   121.49  3.000
 ZEN  C27   C26  C25   119.38  3.000
 ZEN  C28   C27  C26   119.42  3.000
 ZEN  C28   C27  C34   121.45  3.000
 ZEN  C26   C27  C34   119.13  3.000
 ZEN  H28   C28  C29   121.05  3.000
 ZEN  H28   C28  C27   119.49  3.000
 ZEN  C29   C28  C27   119.46  3.000
 ZEN  H30   C30  C29   120.06  3.000
 ZEN  H30   C30  C31   120.61  3.000
 ZEN  C29   C30  C31   119.33  3.000
 ZEN  H31   C31  C30   119.76  3.000
 ZEN  H31   C31  C26   119.41  3.000
 ZEN  C30   C31  C26   120.83  3.000
 ZEN  CL32  C29  C30   118.36  3.000
 ZEN  CL32  C29  C28   119.80  3.000
 ZEN  C30   C29  C28   121.84  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 ZEN  CONST_01  C4    C3   C2   N1      0.00   0.0  0
 ZEN  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 ZEN  CONST_03  C5    C6   N1   C2      0.00   0.0  0
 ZEN  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 ZEN  CONST_05  C6    N1   C2   C3      0.00   0.0  0
 ZEN  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 ZEN  CONST_07  C27   C26  C25  C24     0.00   0.0  0
 ZEN  CONST_08  C31   C26  C25  C24   180.00   0.0  0
 ZEN  CONST_09  C27   C34  C33  C24     0.00   0.0  0
 ZEN  CONST_10  C34   C33  C24  C25     0.00   0.0  0
 ZEN  CONST_11  C34   C27  C26  C25     0.00   0.0  0
 ZEN  CONST_12  C28   C27  C26  C25   180.00   0.0  0
 ZEN  CONST_13  C30   C31  C26  C25   180.00   0.0  0
 ZEN  CONST_14  C26   C25  C24  C33     0.00   0.0  0
 ZEN  CONST_15  C26   C27  C34  C33     0.00   0.0  0
 ZEN  CONST_16  C28   C27  C34  C33   180.00   0.0  0
 ZEN  CONST_17  C31   C26  C27  C34   180.00   0.0  0
 ZEN  CONST_18  C29   C28  C27  C34   180.00   0.0  0
 ZEN  CONST_19  C29   C28  C27  C26     0.00   0.0  0
 ZEN  CONST_20  C29   C30  C31  C26     0.00   0.0  0
 ZEN  CONST_21  C30   C31  C26  C27     0.00   0.0  0
 ZEN  CONST_22  C30   C29  C28  C27     0.00   0.0  0
 ZEN  CONST_23  C31   C26  C27  C28     0.00   0.0  0
 ZEN  CONST_24  C31   C30  C29  C28     0.00   0.0  0
 ZEN  CONST_25  N7    C4   C3   C2    180.00   0.0  0
 ZEN  CONST_26  N7    C4   C5   C6    180.00   0.0  0
 ZEN  CONST_27  C26   C25  C24  S20   180.00   0.0  0
 ZEN  CONST_28  C34   C33  C24  S20   180.00   0.0  0
 ZEN  CONST_29  CL32  C29  C28  C27   180.00   0.0  0
 ZEN  CONST_30  CL32  C29  C30  C31   180.00   0.0  0
 ZEN  CONST_31  C15   N14  C13  C10   180.00   0.0  0
 ZEN  CONST_32  C19   N14  C13  C10     0.00   0.0  0
 ZEN  CONST_33  H3    C3   C2   N1    180.00   0.0  0
 ZEN  CONST_34  H5    C5   C6   N1    180.00   0.0  0
 ZEN  CONST_35  H6    C6   N1   C2    180.00   0.0  0
 ZEN  CONST_36  H2    C2   N1   C6    180.00   0.0  0
 ZEN  CONST_37  H34   C34  C33  C24   180.00   0.0  0
 ZEN  CONST_38  H33   C33  C24  C25   180.00   0.0  0
 ZEN  CONST_39  H31   C31  C26  C25     0.00   0.0  0
 ZEN  CONST_40  H25   C25  C24  C33   180.00   0.0  0
 ZEN  CONST_41  H28   C28  C27  C34     0.00   0.0  0
 ZEN  CONST_42  H30   C30  C31  C26   180.00   0.0  0
 ZEN  CONST_43  C15   N14  C13  O23     0.00   0.0  0
 ZEN  CONST_44  C19   N14  C13  O23   180.00   0.0  0
 ZEN  Var_01    C8    N7   C4   C3   -175.37  30.0  2
 ZEN  Var_02    C9    C8   N7   C4   -158.76  30.0  1
 ZEN  Var_03    C11   C12  N7   C4    159.19  30.0  1
 ZEN  Var_04    C10   C9   C8   N7    -55.13  30.0  1
 ZEN  Var_05    C10   C11  C12  N7     54.01  30.0  1
 ZEN  Var_06    N17   C16  C15  N14    56.08  30.0  1
 ZEN  Var_07    N17   C18  C19  N14   -55.64  30.0  1
 ZEN  Var_08    C18   C19  N14  C15    56.09  30.0  1
 ZEN  Var_09    C18   N17  C16  C15   -58.42  30.0  1
 ZEN  Var_10    C19   N14  C15  C16   -56.44  30.0  1
 ZEN  Var_11    C19   C18  N17  C16    58.23  30.0  1
 ZEN  Var_12    C24   S20  N17  C16    68.71  30.0  3
 ZEN  Var_13    C25   C24  S20  N17    91.21  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 ZEN  chir_01  C10  C9  C11  C13  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 ZEN  plan-1  N1    0.020
 ZEN  plan-1  C2    0.020
 ZEN  plan-1  C3    0.020
 ZEN  plan-1  C5    0.020
 ZEN  plan-1  C6    0.020
 ZEN  plan-1  C4    0.020
 ZEN  plan-1  N7    0.020
 ZEN  plan-1  H2    0.020
 ZEN  plan-1  H3    0.020
 ZEN  plan-1  H5    0.020
 ZEN  plan-1  H6    0.020
 ZEN  plan-2  C10   0.020
 ZEN  plan-2  C13   0.020
 ZEN  plan-2  O23   0.020
 ZEN  plan-2  N14   0.020
 ZEN  plan-2  C15   0.020
 ZEN  plan-2  C19   0.020
 ZEN  plan-3  S20   0.020
 ZEN  plan-3  C24   0.020
 ZEN  plan-3  C25   0.020
 ZEN  plan-3  C33   0.020
 ZEN  plan-3  C34   0.020
 ZEN  plan-3  C26   0.020
 ZEN  plan-3  C27   0.020
 ZEN  plan-3  C28   0.020
 ZEN  plan-3  C30   0.020
 ZEN  plan-3  C31   0.020
 ZEN  plan-3  C29   0.020
 ZEN  plan-3  CL32  0.020
 ZEN  plan-3  H25   0.020
 ZEN  plan-3  H33   0.020
 ZEN  plan-3  H34   0.020
 ZEN  plan-3  H28   0.020
 ZEN  plan-3  H30   0.020
 ZEN  plan-3  H31   0.020

